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Information card for entry 1548560
Preview
| Coordinates | 1548560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H22 N2 O4 |
|---|---|
| Calculated formula | C19 H22 N2 O4 |
| SMILES | O=C1N(CCc2c1cccc2)C(=O)CN(C=O)C(=O)C1CCCCC1 |
| Title of publication | The Outcome of the Oxidations of Unusual Enediamide Motifs Is Governed by the Stabilities of the Intermediate Iminium Ions |
| Authors of publication | Muneer Ahamed; Bun Chan; Paul Jensen; Matthew H. Todd |
| Journal of publication | Plos One |
| Year of publication | 2012 |
| Journal volume | 7 |
| Pages of publication | 47224 |
| a | 10.449 ± 0.002 Å |
| b | 15.744 ± 0.002 Å |
| c | 10.855 ± 0.002 Å |
| α | 90° |
| β | 100.646 ± 0.005° |
| γ | 90° |
| Cell volume | 1755 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204651 (current) | 2018-01-02 | cif/ Adding structures of 1548560 via cif-deposit CGI script. |
1548560.cif |
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Users of the data should acknowledge the original authors of the
structural data.